About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366636) has the molecular formula C26H26F3N7O2
and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
|---|
| PubChem CID | 58366636 |
|---|
| Molecular Formula | C26H26F3N7O2 |
|---|
| Molecular Weight | 525.54 g/mol |
|---|
| Exact Mass | 525.21 |
|---|
| IUPAC Name | 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide |
|---|
| SMILES | Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
|---|
| InChI | InChI=1S/C26H26F3N7O2/c1-15-4-5-18(8-24(15)36-14-23(32-33-36)22-10-30-34(3)16(22)2)25(38)31-20-7-17(11-35-12-21(37)13-35)6-19(9-20)26(27,28)29/h4-10,14,21,37H,11-13H2,1-3H3,(H,31,38) |
|---|
| InChIKey | OTMNQPBRWADBFO-UHFFFAOYSA-N |
|---|
| XLogP | 3.73 |
|---|
| TPSA | 101.10 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 525.54 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366636) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CC(O)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OTMNQPBRWADBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-15-4-5-18(8-24(15)36-14-23(32-33-36)22-10-30-34(3)16(22)2)25(38)31-20-7-17(11-35-12-21(37)13-35)6-19(9-20)26(27,28)29/h4-10,14,21,37H,11-13H2,1-3H3,(H,31,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 525.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).